First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene

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• 作者：Lihua Yuan^a ; ^b ; ^{yuanlh@lut.cn} ; Yuhong Chen^a ; ^b ; ^{chenyh@lut.cn} ; Long Kang^a ; Cairong Zhang^a ; ^b ; Daobin Wang^b ; Chunni Wang^b ; Meiling Zhang^b ; ^c ; Xiaojuan Wu^a
• 关键词：Porous graphene ; Hydrogen storage ; Yttrium decorated porous graphene ; First-principles
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：31 March 2017
• 年：2017
• 卷：399
• 期：Complete
• 页码：463-468
• 全文大小：1331 K
• 卷排序：399

文摘

The bridge of C–C bond is favorable site for a Y atom on the single side of PG and six H2 can be absorbed around it. Two Y atoms can be stably adsorbed on the same side of one unit cell of PG, but there isn’t sufficient space for H2 absorbing around each Y atom. The maximum number of absorbed Y atoms is two for double side of PG unit cell. Fourteen H2 can be absorbed on the both sides of PG, and the hydrogen storage capacity is 7.87 wt.%.